1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate

C27H29N3O3 — CID 155243890

IUPAC1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate
SMILESCc1cc(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C27H29N3O3/c1-18-16-24(30(6)29-18)25(32-19(2)33-26(31)21-10-8-7-9-11-21)23(17-28)20-12-14-22(15-13-20)27(3,4)5/h7-16,19H,1-6H3/b25-23-
InChIKeyMDUCARBURSJRJI-BZZOAKBMSA-N
MW443.55 g/mol
LogP5.64
Rot. Bonds6

About 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate (PubChem CID 155243890) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate
PubChem CID155243890
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate
SMILESCc1cc(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C27H29N3O3/c1-18-16-24(30(6)29-18)25(32-19(2)33-26(31)21-10-8-7-9-11-21)23(17-28)20-12-14-22(15-13-20)27(3,4)5/h7-16,19H,1-6H3/b25-23-
InChIKeyMDUCARBURSJRJI-BZZOAKBMSA-N
XLogP5.64
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl butanoate
CID 155243285
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate
CID 155243445
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylpropanoate
CID 155243907
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methoxyethyl carbonate
CID 155243954
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenoxy]ethyl 2-methylsulfanylethyl carbonate
CID 155243952
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate
CID 155243446
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2,2-dimethylbutanoate
CID 155243477
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]ethyl methyl carbonate
CID 155243823
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]ethyl 2-fluoroacetate
CID 155630895
1-[(E)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]ethyl 2-fluoroacetate
CID 155243459
butan-2-yl [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl carbonate;butyl [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylpropyl carbonate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 159473429
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl benzoate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2,2-dimethylbutanoate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2-phenylacetate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl 2,2,2-trifluoroacetate
CID 161078315

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate (CID 155243890) is 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate is Cc1cc(/C(OC(C)OC(=O)c2ccccc2)=C(\C#N)c2ccc(C(C)(C)C)cc2)n(C)n1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate?
The InChIKey is MDUCARBURSJRJI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-16-24(30(6)29-18)25(32-19(2)33-26(31)21-10-8-7-9-11-21)23(17-28)20-12-14-22(15-13-20)27(3,4)5/h7-16,19H,1-6H3/b25-23-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate?
1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate has a molecular weight of 443.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]ethyl benzoate is sourced from PubChem (CID 155243890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).